N,N'-(((2R,2aR,4R,4aR,6aR)-2,4-dimethylhexahydro-1,3,5-trioxa-2a1-azacyclopenta[cd]pentalene-2,4-diyl)bis(methylene))bis(N-methyloctane-1-sulfonamide)

ID: ALA5276558

Chembl Id: CHEMBL5276558

Max Phase: Preclinical

Molecular Formula: C28H55N3O7S2

Molecular Weight: 609.90

Names and Identifiers

Canonical SMILES:  CCCCCCCCS(=O)(=O)N(C)C[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@]3(C)CN(C)S(=O)(=O)CCCCCCCC

Standard InChI:  InChI=1S/C28H55N3O7S2/c1-7-9-11-13-15-17-19-39(32,33)29(5)22-27(3)25-31-24(21-36-25)37-28(4,26(31)38-27)23-30(6)40(34,35)20-18-16-14-12-10-8-2/h24-26H,7-23H2,1-6H3/t24-,25-,26-,27-,28-/m1/s1

Standard InChI Key:  BOXXRDBRDJBPJA-JQPIIJRMSA-N

Alternative Forms

1. Parent:

   

   ALA5276558

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 609.90

Molecular Weight (Monoisotopic): 609.3481

AlogP: 4.12

#Rotatable Bonds: 20

Polar Surface Area: 105.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: 0.09

References

1. Amezawa M, Yamamoto N, Nagumo Y, Kutsumura N, Ishikawa Y, Yanagisawa M, Nagase H, Saitoh T..  (2023)  Design and synthesis of novel orexin 2 receptor agonists with a 1,3,5‑trioxazatriquinane skeleton.,  82  [PMID:36690040] [10.1016/j.bmcl.2023.129151]

Source

Source(1):

• Scientific Literature